Trygve Helgaker
#40,024
Most Influential Person Now
Norwegian theoretical chemist and professor
Trygve Helgaker's AcademicInfluence.com Rankings
Download Badge
Chemistry
Why Is Trygve Helgaker Influential?
(Suggest an Edit or Addition)According to Wikipedia, Trygve Helgaker is professor of chemistry, Department of Chemistry, University of Oslo, Norway. He is a member of the International Academy of Quantum Molecular Science, 2005. He has written more than 200 scientific papers, and the book, Molecular Electronic-Structure Theory . He is one of the main authors of the DALTON program.
Trygve Helgaker's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Basis-set convergence of correlated calculations on water (1997) (1856)
- Basis-set convergence in correlated calculations on Ne, N2, and H2O (1998) (1583)
- Molecular Electronic-Structure Theory: Helgaker/Molecular Electronic-Structure Theory (2000) (1396)
- Excitation energies in density functional theory: an evaluation and a diagnostic test. (2008) (1116)
- The Dalton quantum chemistry program system (2013) (1066)
- Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin-Spin Coupling Constants (1999) (1031)
- Dalton, a molecular electronic structure program (2005) (649)
- Basis-set convergence of the energy in molecular Hartree–Fock calculations (1999) (497)
- Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O (1990) (484)
- Recent advances in wave function-based methods of molecular-property calculations. (2012) (480)
- Assessment of a Coulomb-attenuated exchange-correlation energy functional. (2006) (393)
- The CC3 model: An iterative coupled cluster approach including connected triples (1997) (369)
- Density-functional theory of linear and nonlinear time-dependent molecular properties (2002) (314)
- Basis set convergence of the interaction energy of hydrogen-bonded complexes (1999) (312)
- An electronic Hamiltonian for origin independent calculations of magnetic properties (1991) (293)
- The accurate determination of molecular equilibrium structures (2001) (292)
- Analytical calculation of nuclear magnetic resonance indirect spin–spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory (2000) (256)
- The prediction of molecular equilibrium structures by the standard electronic wave functions (1997) (244)
- The quantum-chemical calculation of NMR indirect spin-spin coupling constants (2008) (211)
- Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications (1990) (207)
- Molecular equilibrium structures from experimental rotational constants and calculated vibration–rotation interaction constants (2002) (206)
- Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations (2000) (202)
- Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals (1994) (192)
- Quantitative quantum chemistry (2008) (185)
- Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties (1998) (184)
- Perturbation‐dependent atomic orbitals for the calculation of spin‐rotation constants and rotational g tensors (1996) (180)
- Mo/ller–Plesset energy derivatives (1988) (178)
- Vibrational Raman optical activity calculations using London atomic orbitals (1994) (177)
- Integration of the classical equations of motion on ab initio molecular potential energy surfaces using gradients and Hessians: application to translational energy release upon fragmentation (1990) (177)
- A priori calculation of molecular properties to chemical accuracy (2004) (176)
- Highly accurate calculations of molecular electronic structure (1999) (176)
- Molecular electronic-structure theory (2000) (175)
- Hartree-Fock limit magnetizabilities from London orbitals (1993) (171)
- Configuration-interaction energy derivatives in a fully variational formulation (1989) (167)
- Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene (1996) (165)
- Gauge-origin independent multiconfigurational self-consistent-field theory for vibrational circular dichroism (1993) (163)
- A multiconfigurational self‐consistent reaction‐field method (1988) (161)
- The integral‐direct coupled cluster singles and doubles model (1996) (152)
- Analytical Calculation of Geometrical Derivatives in Molecular Electronic Structure Theory (1988) (151)
- Polarization consistent basis sets. V. The elements Si-Cl. (2004) (151)
- Dalton, a molecular electronic structure program, Release Dalton2011 (2011) (145)
- A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models (1997) (144)
- Optical rotation studied by density-functional and coupled-cluster methods (2002) (142)
- The equilibrium structure of ferrocene. (2006) (141)
- Principles of direct 4-component relativistic SCF: application to caesium auride (1997) (141)
- Basis-set dependence of nuclear spin-spin coupling constants (1998) (141)
- Four‐component relativistic Kohn–Sham theory (2002) (137)
- Gauge-Origin Independent Density-Functional Theory Calculations of Vibrational Raman Optical Activity (2002) (131)
- Multiconfigurational quadratic response functions for singlet and triplet perturbations: The phosphorescence lifetime of formaldehyde (1992) (130)
- Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations. (2013) (127)
- Transition-state optimizations by trust-region image minimization (1991) (127)
- Structural and electronic properties of polyacetylene and polyyne from hybrid and Coulomb-attenuated density functionals. (2007) (126)
- Indirect nuclear spin–spin coupling constants from multiconfiguration linear response theory (1992) (124)
- Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory. (2006) (119)
- Vibrational corrections to indirect nuclear spin–spin coupling constants calculated by density-functional theory (2003) (116)
- Dynamics of the reaction CH2OH+ .fwdarw. CHO+ + H2. Translational energy release from ab initio trajectory calculations (1992) (115)
- The accuracy of ab initio molecular geometries for systems containing second-row atoms. (2005) (112)
- First-order one-electron properties in the integral-direct coupled cluster singles and doubles model (1997) (111)
- A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model (1994) (111)
- Molecular Hessians for large‐scale MCSCF wave functions (1986) (108)
- Basis-set convergence of the molecular electric dipole moment (1999) (106)
- A Paramagnetic Bonding Mechanism for Diatomics in Strong Magnetic Fields (2012) (105)
- Calculations of two-photon absorption cross sections by means of density-functional theory (2003) (104)
- Density functional theory calculation of electronic circular dichroism using London orbitals (2004) (100)
- Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory. (2005) (99)
- Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N(2), F(2), and CO. (2004) (99)
- The efficient optimization of molecular geometries using redundant internal coordinates (2002) (98)
- Rovibrational effects, temperature dependence, and isotope effects on the nuclear shielding tensors of water: A new 17 O absolute shielding scale (1998) (93)
- The molecular structure of ferrocene (1996) (91)
- Spin–orbit coupling constants in a multiconfiguration linear response approach (1992) (88)
- Nonperturbative ab initio calculations in strong magnetic fields using London orbitals. (2008) (86)
- Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push–pull phenylpolyenes in solution (2006) (84)
- Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory. (2007) (83)
- Conformational Effects on the Optical Rotation of Alanine and Proline (2004) (82)
- Electric field dependence of magnetic properties: Multiconfigurational self‐consistent field calculations of hypermagnetizabilities and nuclear shielding polarizabilities of N2, C2H2, HCN, and H2O (1995) (81)
- Nuclear shielding constants by density functional theory with gauge including atomic orbitals (2000) (80)
- A numerically stable procedure for calculating Møller-Plesset energy derivatives, derived using the theory of Lagrangians (1989) (80)
- Linear-scaling implementation of molecular electronic self-consistent field theory. (2007) (79)
- Direct atomic orbital based self‐consistent‐field calculations of nonlinear molecular properties. Application to the frequency dependent hyperpolarizability of para‐nitroaniline (1993) (77)
- Accurate calculation and modeling of the adiabatic connection in density functional theory. (2010) (77)
- Density functional theory of nonlinear triplet response properties with applications to phosphorescence (2003) (74)
- Multiple basis sets in calculations of triples corrections in coupled-cluster theory (1997) (74)
- Divergence in Møller–Plesset theory: A simple explanation based on a two-state model (2000) (72)
- Variational and robust density fitting of four-center two-electron integrals in local metrics. (2008) (71)
- Electron correlation: The many‐body problem at the heart of chemistry (2007) (71)
- GIAO shielding constants and indirect spin–spin coupling constants: performance of density functional methods (2004) (70)
- The trust-region self-consistent field method: towards a black-box optimization in Hartree-Fock and Kohn-Sham theories. (2004) (70)
- Gaussian basis sets for high-quality ab initio calculations (1988) (69)
- Automated calculation of fundamental frequencies: Application to AlH3 using the coupled-cluster singles-and-doubles with perturbative triples method (2003) (69)
- Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions. (2004) (68)
- Accuracy of spectroscopic constants of diatomic molecules from ab initio calculations (2003) (68)
- Orbital connections for perturbation-dependent basis sets (1995) (68)
- A second-quantization approach to the analytical evaluation of response properties for perturbation-dependent basis sets (1984) (66)
- Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH2 (2005) (66)
- Direct optimization of the AO density matrix in Hartree-Fock and Kohn-Sham theories (2000) (66)
- CCSDT calculations of molecular equilibrium geometries (1997) (64)
- Attractive electron–electron interactions within robust local fitting approximations (2013) (63)
- MAGNETIZABILITY OF HYDROCARBONS (1994) (63)
- Accurate magnetizabilities of the isoelectronic series BeH−, BH, and CH+. The MCSCF-GIAO approach (1995) (62)
- A gradient extremal walking algorithm (1988) (61)
- Gauge-origin independent magneto-optical activity within coupled cluster response theory (2000) (60)
- GAUSSIAN BASIS SETS AND MOLECULAR INTEGRALS (1995) (59)
- Coupled-cluster theory for atoms and molecules in strong magnetic fields. (2015) (58)
- Coupled-cluster connected-quadruples corrections to atomization energies (2003) (58)
- The calculation of adiabatic-connection curves from full configuration-interaction densities: two-electron systems. (2009) (57)
- The accuracy of molecular dipole moments in standard electronic structure calculations (2000) (57)
- Spin–spin coupling tensors by density-functional linear response theory (2002) (56)
- A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients (2003) (55)
- Ground-state potential energy surface of diazene (1987) (55)
- Non-perturbative magnetic phenomena in closed-shell paramagnetic molecules. (2009) (55)
- Electric and magnetic properties of fullerenes (1998) (54)
- Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals. (2015) (53)
- Hartree–Fock and Kohn–Sham atomic-orbital based time-dependent response theory (2000) (53)
- The performance of hybrid density functional theory for the calculation of indirect nuclear spin–spin coupling constants in substituted hydrocarbons (2004) (53)
- Multi‐electron integrals (2012) (53)
- Ab initio calculation of electronic circular dichroism fortrans-cyclooctene using London atomic orbitals (1995) (52)
- Calculation of Geometrical Derivatives in Molecular Electronic Structure Theory (1992) (51)
- Linear-scaling formation of Kohn-Sham Hamiltonian: application to the calculation of excitation energies and polarizabilities of large molecular systems. (2004) (51)
- The ab initio calculation of molecular electric, magnetic and geometric properties. (2011) (51)
- Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations. (2009) (50)
- Rovibrationally averaged magnetizability, rotational g factor, and indirect spin–spin coupling of the hydrogen fluoride molecule (1999) (49)
- ATOMIC CHARGES OF THE WATER MOLECULE AND THE WATER DIMER (1998) (49)
- Characterization of dihydrogen-bonded D–H⋯H–A complexes on the basis of infrared and magnetic resonance spectroscopic parameters (2003) (49)
- Non-perturbative calculation of molecular magnetic properties within current-density functional theory. (2014) (49)
- Influence of external force on properties and reactivity of disulfide bonds. (2011) (49)
- Models of Fragmentations Induced by Electron Attachment to Protonated Peptides (2004) (49)
- Choice of exchange-correlation functional for computing NMR indirect spin-spin coupling constants (2006) (47)
- Ab initio Methods for the Calculation of NMR Shielding and Indirect Spin—Spin Coupling Constants (1999) (47)
- The NMR indirect nuclear spin-spin coupling constants for some small rigid hydrocarbons: molecular equilibrium values and vibrational corrections (2004) (47)
- Linear-scaling symmetric square-root decomposition of the overlap matrix. (2007) (47)
- Integral direct calculation of CC2 excitation energies: singlet excited states of benzene (1996) (46)
- The molecular structures of dimethyl-, diethyl- and dipropylzinc determined by gas phase electron diffraction. Normal coordinate analysis and ab initio molecular orbital calculations on dimethylzinc (1982) (44)
- Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling. (2008) (44)
- Solvent effects on nuclear shieldings and spin–spin couplings of hydrogen selenide (1998) (43)
- Assessment of theoretical methods for the determination of the mechanochemical strength of covalent bonds (2009) (43)
- The augmented Roothaan-Hall method for optimizing Hartree-Fock and Kohn-Sham density matrices. (2008) (42)
- A multipole reaction-field model for gauge-origin independent magnetic properties of solvated molecules (1997) (42)
- Coupled-cluster singles, doubles and triples (CCSDT) calculations of atomization energies (2000) (42)
- Chemical accuracy from ‘Coulomb hole’ extrapolated molecular quantum-mechanical calculations (2001) (42)
- Second-order Møller–Plesset perturbation theory with terms linear in the interelectronic coordinates and exact evaluation of three-electron integrals (2002) (42)
- Efficient parallel implementation of response theory: Calculations of the second hyperpolarizability of polyacenes (1996) (41)
- Molecular wave functions and properties calculated using floating Gaussian orbitals (1988) (41)
- Maps of current density using density-functional methods. (2008) (41)
- Spin polarization in restricted electronic structure theory : multiconfiguration self-consistent-field calculations of hyperfine coupling constants (1992) (41)
- Frequency‐dependent polarizabilities of O2 and van der Waals coefficients of dimers containing O2 (1994) (41)
- Spin–spin coupling constants and triplet instabilities in Kohn–Sham theory (2010) (41)
- The magnetizability, rotational g tensor, and quadrupole moment of PF3 revisited (1997) (40)
- Spin flipping in ring-coupled-cluster-doubles theory (2011) (40)
- Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets: applications to atoms and diatomics. (2007) (40)
- Differentiable but exact formulation of density-functional theory. (2013) (40)
- Parity-violating interaction in H2O2 calculated from density-functional theory (2002) (40)
- Choice of basic variables in current-density-functional theory (2012) (39)
- Magnetizability and nuclear shielding constants of solvated water (1996) (39)
- Higher molecular-deformation derivatives of the configuration-interaction energy (1984) (38)
- Direct optimization of the atomic-orbital density matrix using the conjugate-gradient method with a multilevel preconditioner (2001) (38)
- The effect of correlation on molecular magnetizabilities and rotational g tensors (1997) (37)
- MCSCF calculations of hypermagnetizabilities and nuclear shielding polarizabilities of CO and CH4 (1996) (36)
- COMMENT ON: GEOMETRY OPTIMIZATION WITH AN INFINITE BASIS SET BY Y. CHUANG ET AL. (1999) (36)
- Analytic cubic and quartic force fields using density-functional theory. (2014) (35)
- Analytical calculation of MCSCF dipole‐moment derivatives (1986) (35)
- Communication: Analytic gradients in the random-phase approximation. (2013) (35)
- Basis-set convergence of the two-electron Darwin term (2000) (35)
- Analytical GIAO and hybrid-basis integral derivatives: application to geometry optimization of molecules in strong magnetic fields. (2012) (34)
- Density-Functional and Coupled-Cluster Singles-and-Doubles Calculations of the Nuclear Shielding and Indirect Nuclear Spin-Spin Coupling Constants of o-Benzyne. (2007) (34)
- Computation of two-electron Gaussian integrals for wave functions including the correlation factor r12exp(−γr122) (2002) (34)
- Fractional Electron Loss in Approximate DFT and Hartree-Fock Theory. (2015) (34)
- Efficient elimination of response parameters in molecular property calculations for variational and nonvariational energies. (2008) (33)
- Extrapolation to the limit of a complete basis set for electronic structure calculations on the N2 molecule (1998) (33)
- The calculation of indirect nuclear spin-spin coupling constants in large molecules. (2004) (32)
- Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory. (2009) (32)
- The nuclear spin—spin coupling in N2 and CO (1993) (31)
- The trust-region self-consistent field method in Kohn-Sham density-functional theory. (2005) (31)
- On the evaluation of derivatives of Gaussian integrals (1992) (31)
- The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD Results (2003) (30)
- Range-dependent adiabatic connections. (2010) (30)
- Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. (2020) (30)
- A unified scheme for the calculation of differentiated and undifferentiated molecular integrals over solid-harmonic Gaussians. (2007) (30)
- Systematic determination of MCSCF equilibrium and transition structures and reaction paths (1986) (29)
- Geometrical derivatives and magnetic properties in atomic-orbital density-based Hartree-Fock theory (2001) (29)
- Basis set convergence of atomic axial tensors obtained from self-consistent field calculations using London atomic orbitals (1994) (29)
- Frequency dependent hyperpolarizabilities of polyynes (1993) (29)
- COTTON-MOUTON EFFECT AND SHIELDING POLARIZABILITIES OF ETHYLENE: AN MCSCF STUDY (1997) (28)
- Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory. (2013) (28)
- Magnetizabilities and Nuclear Shielding Constants of the Fluoromethanes in the Gas Phase and Solution (1996) (27)
- Theoretical calculations of the magnetizability of some small fluorine-containing molecules using London atomic orbitals (1994) (27)
- Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection. (2017) (27)
- Direct perturbation theory of magnetic properties and relativistic corrections for the point nuclear and Gaussian nuclear models (2001) (27)
- First-order nonadiabatic coupling matrix elements from multiconfigurational self-consistent-field response theory (1992) (27)
- Accurate molecular geometries of the protonated water dimer (2000) (27)
- A numerically stable orbital connection for the calculation of analytical Hessians using perturbation-dependent basis sets (1995) (27)
- The geminal basis in explicitly correlated wave functions (2009) (26)
- Large scale random phase calculations for direct self-consistent field wavefunctions (1993) (26)
- Energetics and Dynamics of Intermolecular Proton-Transfer Processes. 2. Ab Initio Direct Dynamics Calculations of the Reaction H3O+ + NH3 → NH4+ + H2O (1996) (26)
- MCSCF calculations of Verdet constants (1994) (26)
- Basis set convergence and correlation effects in vibrational circular dichroism calculations using London atomic orbitals (1994) (26)
- Density-functional generalized-gradient and hybrid calculations of electromagnetic properties using Slater basis sets. (2004) (26)
- Quadratic response functions in a second-order polarization propagator framework. (2005) (25)
- Static and frequency-dependent dipole-dipole polarizabilities of all closed-shell atoms up to radium: a four-component relativistic DFT study. (2008) (25)
- Spin–Spin Coupling Constants with HF and DFT Methods (2004) (25)
- Solvent effects on the NMR parameters of H2S and HCN (1999) (24)
- Interconversion of diborane(4) isomers (1992) (24)
- Comparison of Three Efficient Approximate Exact-Exchange Algorithms: The Chain-of-Spheres Algorithm, Pair-Atomic Resolution-of-the-Identity Method, and Auxiliary Density Matrix Method. (2016) (24)
- A closed-shell coupled-cluster treatment of the Breit-Pauli first-order relativistic energy correction. (2004) (24)
- The Rotational g Tensor as a Benchmark for Density-Functional Theory Calculations of Molecular Magnetic Properties. (2005) (23)
- Full CI calculations of the magnetizability and rotational g factor of the hydrogen molecule (1996) (22)
- An efficient density-functional-theory force evaluation for large molecular systems. (2010) (22)
- NMR shielding tensors and indirect spin-spin coupling tensors in HCN, HNC, CH3CN, and CH3NC molecules (1995) (22)
- Should Gaseous BF3 and SiF4 Be Described as Ionic Compounds (2000) (21)
- Mechanochemistry: the effect of dynamics. (2014) (21)
- Dispersion interactions in density-functional theory: an adiabatic-connection analysis. (2011) (21)
- The calculation of molecular geometrical properties in the Hellmann-Feynman approximation (1999) (21)
- Multiconfigurational self‐consistent field calculations of nuclear magnetic resonance indirect spin–spin coupling constants (1994) (21)
- Accurate calculations of the dynamic dipole polarizability of N2. A multiconfigurational linear response study using restricted active space (RAS) wavefunctions (1989) (21)
- Calculations of hydrogen-bond-transmitted indirect nuclear spin-spin couplings: a comparison of density-functional and ab initio methods (2003) (20)
- Efficient evaluation of one-center three-electron Gaussian integrals (2001) (20)
- Theoretical studies of nuclear magnetic resonance parameters for the proton-exchange pathways in porphyrin and porphycene. (2005) (20)
- Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase. (2005) (20)
- The Cotton-Mouton effect of liquid water. Part I: The dielectric continuum model (1997) (20)
- Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution. (2014) (19)
- 33S hyperfine interactions in H2S and SO2 and revision of the sulfur nuclear magnetic shielding scale. (2013) (19)
- Vibrationally averaged magnetizabilities and rotational g tensors of the water molecule (1998) (19)
- The Cotton–Mouton effect of liquid water. Part II: The semi-continuum model (1998) (19)
- Ab initio calculation of the NMR shielding and indirect spin-spin coupling constants of fluoroethylene (1997) (18)
- Mechanism, energetics, kinetics and dynamics of the reaction C2H6+˙ C2H4+˙ + H2 (1993) (18)
- Coupled‐Cluster Theory (2014) (18)
- First-order relativistic corrections to response properties: the hyperpolarizability of the Ne atom (2004) (17)
- Uniform magnetic fields in density-functional theory. (2017) (17)
- A ground-state-directed optimization scheme for the Kohn-Sham energy. (2008) (17)
- Fermion N -representability for prescribed density and paramagnetic current density (2013) (17)
- A stepwise atomic, valence-molecular, and full-molecular optimisation of the Hartree-Fock/Kohn-Sham energy. (2009) (17)
- Calculation of NMR Spin-Spin Coupling Constants in Strychnine. (2016) (17)
- Ab initio molecular dynamics with screened Lorentz forces. I. Calculation and atomic charge interpretation of Berry curvature. (2021) (17)
- The magnetic hyperpolarizability anisotropy of the neon atom (1992) (16)
- Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules (1998) (16)
- Analysing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory. (2020) (16)
- Ab initio study of the NMR shielding constants and spin-spin coupling constants in cyclopropene (1993) (16)
- Long-range effects of interatomic interactions on NMR shielding constants (1996) (16)
- DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science (2022) (16)
- Electronic circular dichroism of disulphide bridge: ab initio quantum-chemical calculations. (2007) (15)
- Kohn–Sham energy decomposition for molecules in a magnetic field (2018) (15)
- Robust and Reliable Multilevel Minimization of the Kohn-Sham Energy. (2009) (15)
- The importance of current contributions to shielding constants in density-functional theory. (2015) (15)
- Excitation energies along a range-separated adiabatic connection. (2014) (15)
- Mechanisms, energetics and dynamics of a key reaction sequence during the decomposition of nitromethane: HNO + HNO → N2O + H2O (1997) (15)
- Second-order Møller-Plesset calculations on the water molecule using Gaussian-type orbital and Gaussian-type geminal theory. (2008) (14)
- GW quasiparticle energies of atoms in strong magnetic fields. (2019) (14)
- MCSCF calculations of nitrogen NMR shielding constants using London atomic orbitals (1994) (14)
- Highly Accurate Ab Initio Computation of Thermochemical Data (2001) (13)
- Bethe-Salpeter correlation energies of atoms and molecules. (2018) (13)
- Generalized Kohn-Sham iteration on Banach spaces. (2018) (12)
- Electric field gradient, generalized Sternheimer shieldings and electric field gradient polarizabilities by multiconfigurational SCF response (1998) (12)
- Calculating excitation energies by extrapolation along adiabatic connections (2015) (12)
- Ground-state densities from the Rayleigh-Ritz variation principle and from density-functional theory. (2015) (12)
- Rotational g Tensors Calculated Using Hybrid Exchange-Correlation Functionals with the Optimized Effective Potential Approach. (2006) (12)
- Potential Energy and Spin-Spin Coupling Constants Surface of Glycolaldehyde (2004) (12)
- THE MAGNETIZABILITY ANISOTROPY AND ROTATIONAL G FACTOR OF DEUTERIUM HYDRIDE AND THE DEUTERIUM MOLECULE (1997) (12)
- Excited state structures and vibronic spectra of H2CO+, HDCO+, and D2CO+ using molecular gradient and Hessian techniques (1991) (12)
- Kohn-Sham Theory with Paramagnetic Currents: Compatibility and Functional Differentiability. (2019) (12)
- Electron localisation function in current-density-functional theory (2016) (11)
- A Theoretical Study on Proton Conduction Mechanism in BaZrO3 Perovskite (2013) (11)
- Ab Initio molecular dynamics with screened Lorentz forces. II. Efficient propagators and rovibrational spectra in strong magnetic fields. (2021) (11)
- Hamiltonian Expansion in Geometrical Distortions (1986) (11)
- Simple Derivation of the Potential Energy Gradient for an Arbitrary Electronic Wave Function (1982) (11)
- An ab initio nuclear magnetic resonance spectrum of vinyllithium (1994) (11)
- Atoms and molecules in soft confinement potentials (2020) (11)
- Calculation of electric dipole hypershieldings at the nuclei in the Hellmann-Feynman approximation. (2004) (11)
- Density-functional theory calculation of the nuclear magnetic resonance indirect nuclear spin—spin coupling constants in C60 (2003) (10)
- Four-component relativistic 31P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations. (2019) (10)
- The Vegard-Kaplan band and the phosphorescent decay of N2 (1994) (9)
- The NMR indirect nuclear spin–spin coupling constant of the HD molecule (2012) (9)
- Spin–orbit and correlation effects in platinum hydride (PtH) (1998) (9)
- Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants (2015) (9)
- Loss of H2 from CH3NH3+, CH3OH2+ and CH3FH+. Reaction Mechanisms and Dynamics from Observation of Metastable Ion Fragmentations and ab Initio Calculations (1995) (9)
- Non-Born–Oppenheimer calculations of the HD molecule in a strong magnetic field (2015) (9)
- Basis‐set completeness profiles in two dimensions (2002) (9)
- Bonding in the helium dimer in strong magnetic fields: the role of spin and angular momentum. (2020) (9)
- Perspective on “Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium” (2000) (9)
- The Hartree–Fock magnetizability of C60 (1998) (9)
- Use of density functional theory orbitals in the GVVPT2 variant of second-order multistate multireference perturbation theory. (2015) (9)
- Effect of the crystalline environment on molecular geometries ― an ab initio study of cyanamide (1988) (8)
- EXTENSIVE RELATIVISTIC CALCULATIONS ON THE PALLADIUM HYDRIDE MOLECULE (1997) (8)
- Analytic calculation of the Berry curvature and diagonal Born-Oppenheimer correction for molecular systems in uniform magnetic fields. (2021) (8)
- A computational study of some electric and magnetic properties of gaseous BF3 and BCl3. (2005) (8)
- Alternative representations of the correlation energy in density-functional theory: a kinetic-energy based adiabatic connection (2016) (8)
- Configuration‐Interaction Theory (2014) (7)
- An ab initio investigation of the potential energy function and rotation—vibration energies of H2O·Na+ (1991) (7)
- Atmospheric chemistry of CHF2CHO: study of the IR and UV-vis absorption cross sections, photolysis, and OH-, Cl-, and NO3-initiated oxidation. (2005) (7)
- Excited states from range-separated density-functional perturbation theory (2014) (7)
- Basis set considerations for the calculation of gradients in the lcao formalism (1981) (7)
- Geometry of the magic number H(+)(H2O)21 water cluster by proxy. (2015) (7)
- Vibronic transitions from coupled-cluster response theory: Theory and application to HSiF and H2O (2002) (7)
- A theoretical study on hydrogen transport mechanism in SrTio3 perovskite (2012) (7)
- Insights into the dynamics of evaporation and proton migration in protonated water clusters from Large‐scale Born–Oppenheimer direct dynamics (2013) (7)
- Electric and magnetic properties of the nitroethene molecule (1997) (7)
- Internal‐to‐Cartesian back transformation of molecular geometry steps using high‐order geometric derivatives (2013) (7)
- Translational and rotational symmetries of molecular geometrical derivatives (1988) (6)
- Ab Initio Studies of the [AX]2 Spin Systems of cis‐ and trans‐N2F2 (1996) (6)
- NMR properties of N3−. A comparison of theory and experiment (1995) (6)
- Nuclear magnetic shielding tensor for the ethylenic carbon atom in tetrachlorocyclopropene (1993) (6)
- Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals (2011) (5)
- A theoretical study on the hydrogen transport mechanism in SrTiO3 perovskite. II. Scandium doping at titanium site (2013) (5)
- The second-order energy contribution from the spin-orbit interaction operator to the potential energy curve of Cr2 (1992) (5)
- Sternheimer shieldings and EFG polarizabilities: a density-functional theory study (2003) (5)
- The Rotational g Tensor as a Benchmark for Ab Initio Molecular Property Calculations (2005) (5)
- Lower Semicontinuity of the Universal Functional in Paramagnetic Current–Density Functional Theory (2021) (5)
- Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spinminus signSpin Coupling Constants. (1999) (5)
- Molecular dynamics of linear molecules in strong magnetic fields. (2022) (5)
- Erratum: “GW quasiparticle energies of atoms in strong magnetic fields” [J. Chem. Phys. 150, 214112 (2019)] (2019) (5)
- Nuclei-selected atomic-orbital response-theory formulation for the calculation of NMR shielding tensors using density-fitting. (2016) (5)
- The expansion of hydrogen states in Gaussian orbitals (2004) (4)
- Explicitly-correlated non-born-oppenheimer calculations of the HD molecule in a strong magnetic field (2017) (4)
- Multiconfigurational Self‐Consistent Field Theory (2014) (4)
- Second-Order Methods for the Optimization of Molecular Potential Energy Surfaces (1995) (4)
- MCSCF reaction-path energetics and thermal rate-constants for the reaction of3NH with H2 (1994) (4)
- SCF calculations of the NMR shielding tensor for the ethylenic carbon atom in C3Cl4 (1995) (4)
- The magnetizability, rotational g tensor and quadrupole moment of the boron trihalides (2006) (4)
- Revealing the exotic structure of molecules in strong magnetic fields. (2022) (3)
- Calculation of the two-electron Darwin term using explicitly correlated wave functions (2012) (3)
- Full Cl calculations of magnetic properties of the H2 molecule in the B(1)Sigma(+)-u state (1998) (3)
- Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection (2017) (3)
- Connections between variation principles at the interface of wave-function and density-functional theories. (2017) (3)
- Oxyl Character and Methane Hydroxylation Mechanism in Heterometallic M(O)Co3O4 Cubanes (M = Cr, Mn, Fe, Mo, Tc, Ru, and Rh) (2022) (3)
- A computational quantum-mechanical model of a molecular magnetic trap. (2018) (3)
- First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics (2020) (3)
- Optimization of Minima and Saddle Points (1992) (3)
- A second-quantization framework for the unified treatment of relativistic and nonrelativistic molecular perturbations by response theory. (2006) (3)
- Calibration of the Electronic‐Structure Models (2014) (3)
- A comparison of polarization and bond functions for density functional calculations (2004) (3)
- The hydrogen atom in crossed static electromagnetic and non-resonant laser fields (1992) (3)
- Density-functional calculations of the nuclear magnetic shielding and indirect nuclear spin–spin coupling constants of three isomers of C20 (2008) (3)
- Gaussian Basis Sets (2014) (3)
- Molecular polarizabilities and magnetizabilities (1999) (3)
- Excitation energies from ensemble DFT (2015) (3)
- FemEx—female excellence in theoretical and computational chemistry (2015) (3)
- Molecular vibrations in the presence of velocity-dependent forces. (2022) (2)
- Magnetic-translational sum rule and approximate models of the molecular Berry curvature. (2022) (2)
- Calculation of Dipole Moments, Polarizabilities and Their Geometrical Derivatives (1986) (2)
- NMR properties of N 3 . A comparison of theory and experiment (1995) (2)
- Lieb variation principle in density-functional theory (2022) (2)
- Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method. (2020) (2)
- The Molecular Zeeman Effect of Norbornadiene, its g-Values, Magnetizability Anisotropics, and Molecular Electric Quadrupole Moment; A High-Resolution Microwave Fourier-Transform Study Combined with Quantum Chemical Calculations (1998) (2)
- Hartree‐Fock Theory (2014) (2)
- Petascaling and Performance Analysis of DALTON on Different Platforms (2012) (2)
- The accuracy of the Gaussian-and-finite-element-Coulomb (GFC) method for the calculation of Coulomb integrals. (2013) (2)
- The Standard Models (2014) (2)
- Molecular Integral Evaluation (2014) (2)
- Challenges for large scale simulation: general discussion. (2020) (2)
- New approaches to study excited states in density functional theory: general discussion. (2020) (1)
- A quantum-mechanical non-Born–Oppenheimer model of a molecule in a strong magnetic field (2020) (1)
- Strong correlation in density functional theory: general discussion. (2020) (1)
- Atomic Basis Functions (2014) (1)
- New density-functional approximations and beyond: general discussion. (2020) (1)
- Magnetizabilities and Nuclear Shielding Constants of the Fluoromethanes in the Gas Phase and Solution. (2010) (1)
- The electronic Hamiltonian in an electromagnetic field (2014) (1)
- Wave Function-Based Quantum Chemistry (2004) (1)
- Publisher’s Note: “A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients” [J. Chem. Phys. 118, 2985 (2003)] (2003) (1)
- The Ground-State Potential Energy Surface of Diazene (1987) (0)
- Rebolini, Elisa and Toulouse, Julien and Teale, Andrew M. and Helgaker, Trygve and Savin, Andreas (2015) Excited states from range-separated density-functional perturbation (2016) (0)
- Foreword (1988) (0)
- Dynamics of Electron Capture Dissociation of Protonated Peptides (2000) (0)
- Absorption Cross-Sections , Photolysis and OH , Cl , and NO 3 Initiated Oxidation (2005) (0)
- Exact and Approximate Wave Functions (2014) (0)
- Berry Population Analysis: Atomic Charges from the Berry Curvature in a Magnetic Field (2022) (0)
- Spin in Second Quantization (2014) (0)
- Short‐Range Interactions and Orbital Expansions (2014) (0)
- Time-dependent nuclear-electronic orbital Hartree-Fock theory in a strong uniform magnetic field. (2022) (0)
- Foreword (2017) (0)
- Foreword (2012) (0)
- Explicit Electron Correlation by a Combined Use of Gaussian-Type Orbitals and Gaussian-Type Geminals (2008) (0)
- Lower semi-continuity of universal functional in paramagnetic current-density functional theory (2020) (0)
- DALTON2013 { Dalton Program Manual (2013) (0)
- Range-dependent adiabatic connections (2012) (0)
- DALTON2015 { lsDalton Program Manual (2015) (0)
- A tribute to Jan Erik Almlöf (2017) (0)
- Foreword: Prof. Gauss Festschrift (2020) (0)
- [The basis for homeopathy as a therapeutic method]. (1999) (0)
- LSDALTON 2011 Program Manual (2011) (0)
- Chem. Phys. Lett. 294 1998 45 (1999) (0)
- Workshop on „the Applications of Quantum Mechanical Methods in Gas Phase Ion Chemistry“ (1999) (0)
- Multiconfigurational Quadratic Response Functions for Singlet and Triplet Perturbations: The Phosphorescence Lifetime of Formaldehyde. (1993) (0)
- DALTON2011 Program Manual (2011) (0)
- High-spin CH molecules in strong magnetic fields (2019) (0)
- Foreword (2015) (0)
- 1 P 108 Linear-scaling formation of the Kohn-Sham Hamiltonian : application to the calculation of molecular properties in large molecules (2004) (0)
- Self-consistent field methods applied to large molecular systems (2006) (0)
- Relativistic and Dynamic effects are needed to correctly model the 1H NMR Chemical Shifts of an Iridium Polyhydride Cluster (2020) (0)
- Platinum Hydride PtH (1998) (0)
- List of Acronyms (2014) (0)
- Theoretical Studies on the Effect of Strong Magnetic Fields on Water (2016) (0)
- A Density Functional Theory Study of Magnetic Fields Effects on the Intermolecular Interactions (2018) (0)
- THEORETICAL RESEARCH PROGRAM TO STUDY CHEMICAL REACTIONS IN AOTV BOW SHOCK TUBES (0)
- INVITED ARTICLE The NMR indirect nuclear spin-spin coupling constant of the HD moleculey (2012) (0)
- Full CI Calculations of Magnetic Properties of the H2 Molecule in the B1Ʃ (1998) (0)
- Foreword for special issue of Molecular Physics in honour of Andreas Savin (2016) (0)
- Software news and updates. Basis-set completeness profiles in two dimensions. (2002) (0)
- Deposited in DRO : 24 January 2012 Version of attached le : Published Version Peer-review status of attached le : Peer-reviewed Citation for published item (2014) (0)
This paper list is powered by the following services:
Other Resources About Trygve Helgaker
What Schools Are Affiliated With Trygve Helgaker?
Trygve Helgaker is affiliated with the following schools:
